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remove vem tddft optimization tests [ci skip]

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edoapra 2024-11-07 17:02:23 -08:00
parent 7f01184b62
commit 329eb1eb26
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43
QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.nw
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echo
start
geometry
c 0.00000000 0.00000000 0.00000000
h 0.57241422 0.68848272 0.76430038
h -0.57241422 -0.68848272 0.76430038
h -0.57241422 0.68848272 -0.76430038
h 0.57241422 -0.68848272 -0.76430038
symmetry d2
end
BASIS "ao basis" spherical
* library def2-svp
end
dft
xc hfexch
convergence energy 1d-8
end
driver
eprec 1d-7
clear
maxiter 3
end
cosmo
do_cosmo_vem 1
solvent acetone
end
tddft
cis
nroots 1
algorithm 1
notriplet
target 1
civecs
grad
root 1
end
end
task tddft optimize ignore

11957
QA/tests/tddftvem_ch4_opt/tddftvem_ch4_opt.out
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40
QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.nw
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start
echo
title "VEM TDDFT N2 1.2A B3LYP/6-31G** QA TEST"
charge 0
geometry
symmetry d2h
N 0.0 0.0 -0.6
N 0.0 0.0 0.6
end
basis spherical
N library 6-31G**
end
dft
xc b3lyp
end
driver
clear
end
cosmo
do_cosmo_vem 1
solvent dmso
end
tddft
nroots 1
algorithm 1
notriplet
target 1
civecs
grad
root 1
solve_thresh 1d-05
end
end
task tddft optimize

29144
QA/tests/tddftvem_n2_opt/tddftvem_n2_opt.out
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